[Pw_forum] question on matdyn.x

Guoying Gao gaoguoying at gmail.com
Fri Dec 7 05:41:44 CET 2007


Dear everyone,
     When I do the calculation of phonon density of states using the
quantum-espresso-3.2 code, it gives the following errors:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    PGFIO-F-239/namelist read/unit=5/entity name is not member of group.
   File name = stdin     formatted, sequential access   record = 8
   In source file matdyn.F90, at line number 195
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The input parameters for DOS are listed as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&input
    asr='simple',
    dos=.true.,
    amass(1)=1.00794,
    amass(2)=72.61,
    flfrc='ab.fc',
    nk1=2,nk2=2,nk3=2,
    deltaE=1.0,
    fldos='ab.dos'
 /
EOF
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Before we calculate DOS we have got the ab.fc file. We have tried
different nk1,nk2,nk3, but the errors
still happen. Does anyone know the reason for this? Any suggestions
will be apprecialted.
Thanks in advance.
Guoying
National Lab of Superhard Materials, JiLin University, P.R.China



More information about the users mailing list